7-(4-(4-Chloro-3-(trifluoromethyl)phenoxy)phenethoxy)-3-(pyrimidin-5-yl)imidazo[1,2-a]pyrimidine

ID: ALA3634452

Chembl Id: CHEMBL3634452

PubChem CID: 122196130

Max Phase: Preclinical

Molecular Formula: C25H17ClF3N5O2

Molecular Weight: 511.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(Oc2ccc(CCOc3ccn4c(-c5cncnc5)cnc4n3)cc2)ccc1Cl

Standard InChI:  InChI=1S/C25H17ClF3N5O2/c26-21-6-5-19(11-20(21)25(27,28)29)36-18-3-1-16(2-4-18)8-10-35-23-7-9-34-22(14-32-24(34)33-23)17-12-30-15-31-13-17/h1-7,9,11-15H,8,10H2

Standard InChI Key:  BZJPQXHEEVGVMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3634452

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 511.89

Molecular Weight (Monoisotopic): 511.1023

AlogP: 6.27

#Rotatable Bonds: 7

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.40

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.22

References

1. Chen X, Xu W, Wang K, Mo M, Zhang W, Du L, Yuan X, Xu Y, Wang Y, Shen J..  (2015)  Discovery of a Novel Series of Imidazo[1,2-a]pyrimidine Derivatives as Potent and Orally Bioavailable Lipoprotein-Associated Phospholipase A2 Inhibitors.,  58  (21): [PMID:26479945] [10.1021/acs.jmedchem.5b01024]

Source

Source(1):

• Scientific Literature